2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide

C39H40ClN7O6S — CID 158910540

About 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide (PubChem CID 158910540) has the molecular formula C39H40ClN7O6S and a molecular weight of 771.32 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide
• PubChem CID: 158910540
• Molecular Formula: C39H40ClN7O6S
• Molecular Weight: 771.32 g/mol
• Exact Mass: 770.25
• IUPAC Name: 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide
• SMILES: [2H]C1(N2Cc3c(OCC(=O)CCCCCNC(=O)CC4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cccc3C2=O)CCC(=O)NC1=O
• InChI: InChI=1S/C39H40ClN7O6S/c1-21-22(2)54-39-34(21)35(24-11-13-25(40)14-12-24)42-29(36-45-44-23(3)47(36)39)18-33(50)41-17-6-4-5-8-26(48)20-53-31-10-7-9-27-28(31)19-46(38(27)52)30-15-16-32(49)43-37(30)51/h7,9-14,29-30H,4-6,8,15-20H2,1-3H3,(H,41,50)(H,43,49,51)/i30D
• InChIKey: CEUWIHFRMOBJLL-OBXIQSIWSA-N
• XLogP: 5.28
• TPSA: 164.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.32
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide?

The IUPAC name of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide (CID 158910540) is 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide?

The canonical SMILES for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide is [2H]C1(N2Cc3c(OCC(=O)CCCCCNC(=O)CC4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cccc3C2=O)CCC(=O)NC1=O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide?

The InChIKey is CEUWIHFRMOBJLL-OBXIQSIWSA-N. The full InChI is InChI=1S/C39H40ClN7O6S/c1-21-22(2)54-39-34(21)35(24-11-13-25(40)14-12-24)42-29(36-45-44-23(3)47(36)39)18-33(50)41-17-6-4-5-8-26(48)20-53-31-10-7-9-27-28(31)19-46(38(27)52)30-15-16-32(49)43-37(30)51/h7,9-14,29-30H,4-6,8,15-20H2,1-3H3,(H,41,50)(H,43,49,51)/i30D.

What are the key properties of 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide?

2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide has a molecular weight of 771.32 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-6-oxoheptyl]acetamide is sourced from PubChem (CID 158910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).